(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one

C21H20NO6+ — CID 101036654

IUPAC(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one
SMILESCOc1c2c(cc3c1C1C(=O)c4ccc5c(c4C[N@+]1(C)CC3)OCO5)OCO2
InChIInChI=1S/C21H20NO6/c1-22-6-5-11-7-15-20(28-10-26-15)21(24-2)16(11)17(22)18(23)12-3-4-14-19(13(12)8-22)27-9-25-14/h3-4,7,17H,5-6,8-10H2,1-2H3/q+1/t17?,22-/m0/s1
InChIKeySFKICQDFOFOUIY-UGNFMNBCSA-N
MW382.39 g/mol
LogP2.59
Rot. Bonds1

About (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one

(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one (PubChem CID 101036654) has the molecular formula C21H20NO6+ and a molecular weight of 382.39 g/mol. Its IUPAC name is (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one.

Molecular Properties

Compound Name(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one
PubChem CID101036654
Molecular FormulaC21H20NO6+
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one
SMILESCOc1c2c(cc3c1C1C(=O)c4ccc5c(c4C[N@+]1(C)CC3)OCO5)OCO2
InChIInChI=1S/C21H20NO6/c1-22-6-5-11-7-15-20(28-10-26-15)21(24-2)16(11)17(22)18(23)12-3-4-14-19(13(12)8-22)27-9-25-14/h3-4,7,17H,5-6,8-10H2,1-2H3/q+1/t17?,22-/m0/s1
InChIKeySFKICQDFOFOUIY-UGNFMNBCSA-N
XLogP2.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
[(1R,13S,21S)-3-hydroxy-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl] acetate
CID 171904450
(3-hydroxy-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl) acetate
CID 121478772
1-(4-fluorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1403459
1-(4-fluorophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659572
16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-3,21-diol
CID 121478775
1-(2,5-dichlorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1427575
2-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(4-methylsulfanylphenyl)ethanone
CID 1403276
1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-one
CID 1427581
13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
CID 5209498
[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea
CID 906832
3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde
CID 40854920

Frequently Asked Questions

What is the IUPAC name of (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one?
The IUPAC name of (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one (CID 101036654) is (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one.
What is the SMILES notation for (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one?
The canonical SMILES for (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one is COc1c2c(cc3c1C1C(=O)c4ccc5c(c4C[N@+]1(C)CC3)OCO5)OCO2.
What is the InChIKey of (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one?
The InChIKey is SFKICQDFOFOUIY-UGNFMNBCSA-N. The full InChI is InChI=1S/C21H20NO6/c1-22-6-5-11-7-15-20(28-10-26-15)21(24-2)16(11)17(22)18(23)12-3-4-14-19(13(12)8-22)27-9-25-14/h3-4,7,17H,5-6,8-10H2,1-2H3/q+1/t17?,22-/m0/s1.
What are the key properties of (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one?
(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one has a molecular weight of 382.39 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one is sourced from PubChem (CID 101036654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).